HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.526 | 7.554 | 10.259 | 100.46 | 102.54 | 94.73 | - | - | Download CIF |
| MACE | P-1 (2) | 7.358 | 7.454 | 10.177 | 104.56 | 100.28 | 93.48 | -383.876 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.387 | 7.390 | 9.867 | 99.23 | 101.38 | 94.48 | -53697.233 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 7.539 | 7.571 | 10.285 | 100.47 | 102.50 | 94.64 | -382.596 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.273 | 7.448 | 10.268 | 104.95 | 99.77 | 93.26 | -383.872 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.278 | 7.379 | 9.977 | 99.00 | 98.95 | 94.64 | -53697.207 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.444 | 7.502 | 10.412 | 99.38 | 100.54 | 94.71 | -382.522 eV | 0.83% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.